benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate

C33H41NO9 — CID 10984828

IUPACbenzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate
SMILESC=CCOC(=O)Oc1cccc(CC(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C33H41NO9/c1-5-19-39-32(38)41-26-18-12-15-24(20-26)21-27(29(35)40-22-23-13-8-6-9-14-23)42-30(36)28(25-16-10-7-11-17-25)34-31(37)43-33(2,3)4/h5-6,8-9,12-15,18,20,25,27-28H,1,7,10-11,16-17,19,21-22H2,2-4H3,(H,34,37)/t27?,28-/m0/s1
InChIKeyIZYUEOFJIAIXEF-CPRJBALCSA-N
MW595.69 g/mol
LogP6.06
Rot. Bonds12

About benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate

benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate (PubChem CID 10984828) has the molecular formula C33H41NO9 and a molecular weight of 595.69 g/mol. Its IUPAC name is benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate
PubChem CID10984828
Molecular FormulaC33H41NO9
Molecular Weight595.69 g/mol
Exact Mass595.28
IUPAC Namebenzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate
SMILESC=CCOC(=O)Oc1cccc(CC(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C33H41NO9/c1-5-19-39-32(38)41-26-18-12-15-24(20-26)21-27(29(35)40-22-23-13-8-6-9-14-23)42-30(36)28(25-16-10-7-11-17-25)34-31(37)43-33(2,3)4/h5-6,8-9,12-15,18,20,25,27-28H,1,7,10-11,16-17,19,21-22H2,2-4H3,(H,34,37)/t27?,28-/m0/s1
InChIKeyIZYUEOFJIAIXEF-CPRJBALCSA-N
XLogP6.06
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate
CID 11005740
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
[(2R)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 152848453
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate?
The IUPAC name of benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate (CID 10984828) is benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate.
What is the SMILES notation for benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate?
The canonical SMILES for benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate is C=CCOC(=O)Oc1cccc(CC(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate?
The InChIKey is IZYUEOFJIAIXEF-CPRJBALCSA-N. The full InChI is InChI=1S/C33H41NO9/c1-5-19-39-32(38)41-26-18-12-15-24(20-26)21-27(29(35)40-22-23-13-8-6-9-14-23)42-30(36)28(25-16-10-7-11-17-25)34-31(37)43-33(2,3)4/h5-6,8-9,12-15,18,20,25,27-28H,1,7,10-11,16-17,19,21-22H2,2-4H3,(H,34,37)/t27?,28-/m0/s1.
What are the key properties of benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate?
benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate has a molecular weight of 595.69 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-prop-2-enoxycarbonyloxyphenyl)propanoate is sourced from PubChem (CID 10984828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).